Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2021 Quantum Chemistry My Settings Naïve Bohr-type quantization for power-law potentials  Jacob Katriel American Journal of Physics 89, 557 (2021) Read the article → Rapid 3D nanoscale coherent imaging via physics-aware deep learning      Henry Chan, Youssef S. G. Nashed, Saugat Kandel, Stephan O. Hruszkewycz, Subramanian K. R. S. Sankaranarayanan, Ross J. Harder, and Mathew J. Cherukara Applied Physics Reviews 8, 021407 (2021) Read the article → Study the best ratio of S and Se in CZTSSe solar cells with nontoxic buffer layer  Wen-Chao Zhang, Ji-Yu Tang, Yu-Hang Niu, Rui Huang, Long Chen, and Meng-Yin Jiang Journal of Renewable and Sustainable Energy 13, 033701 (2021) Read the article → Highly uniform GaSb quantum dots with indirect–direct bandgap crossover at telecom range    Abhiroop Chellu, Joonas Hilska, Jussi-Pekka Penttinen, and Teemu Hakkarainen APL Materials 9, 051116 (2021) Read the article → Tunable topological Hall effects in noncollinear antiferromagnet Mn3Sn/Pt bilayers    Yang Cheng, Sisheng Yu, Menglin Zhu, Jinwoo Hwang, and Fengyuan Yang APL Materials 9, 051121 (2021) Read the article → Friction reduction in a nanochannel with grafted poly(N-isopropylacrylamide) oligomers: A molecular dynamics study  O. Saleki, A. Moosavi, and S. K. Hannani Physics of Fluids 33, 052004 (2021) Read the article → Hidden duality and accidental degeneracy in cycloacene and Möbius cycloacene  Emerson Sadurní, Francois Leyvraz, Thomas Stegmann, Thomas H. Seligman, and Douglas J. Klein Journal of Mathematical Physics 62, 052102 (2021) Read the article → Free energy of ion–electron plasmas: Comparing calculations to experiments  A. V. Shavlov, V. A. Dzhumandzhi, and A. A. Yakovenko Physics of Plasmas 28, 052111 (2021) Read the article → Impurity effects on trapped electron modes in tokamak plasmas with inverted electron density profile  X. R. Zhang, J. Q. Dong, H. R. Du, J. Y. Liu, Y. Shen, J. Li, M. K. Han, F. Wang, S. Y. Dai, C. F. Sang, and Z. X. Wang Physics of Plasmas 28, 052510 (2021) Read the article → Surface thermodynamics at the nanoscale  Janet A. W. Elliott J. Chem. Phys. 154, 190901 (2021) Read the article → Reduced variance analysis of molecular dynamics simulations by linear combination of estimators    S. W. Coles, E. Mangaud, D. Frenkel, and B. Rotenberg J. Chem. Phys. 154, 191101 (2021) Read the article → Cross-correlation corrected friction in (generalized) Langevin models  Viktor Klippenstein, and Nico F. A. van der Vegt J. Chem. Phys. 154, 191102 (2021) Read the article → Temperature dependent electron–phonon coupling of Au resolved via lattice dynamics measured with sub-picosecond infrared pulses  John A. Tomko, Sushant Kumar, Ravishankar Sundararaman, and Patrick E. Hopkins Journal of Applied Physics 129, 193104 (2021) Read the article → Reactive species driven oxidative modifications of peptides—Tracing physical plasma liquid chemistry    Sebastian Wenske, Jan-Wilm Lackmann, Larissa Milena Busch, Sander Bekeschus, Thomas von Woedtke, and Kristian Wende Journal of Applied Physics 129, 193305 (2021) Read the article → Controlling magnetostructural transition and magnetocaloric effect in multi-component transition-metal-based materials  Anis Biswas, N. A. Zarkevich, Y. Mudryk, Arjun K. Pathak, A. V. Smirnov, V. P. Balema, Duane D. Johnson, and V. K. Pecharsky Journal of Applied Physics 129, 193901 (2021) Read the article → Method to suppress antiferromagnetic skyrmion deformation in high speed racetrack devices    P. E. Roy Journal of Applied Physics 129, 193902 (2021) Read the article → Analytic gradients for restricted active space second-order perturbation theory (RASPT2)  Yoshio Nishimoto J. Chem. Phys. 154, 194103 (2021) Read the article → Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations  Myra Biedermann, Diddo Diddens, and Andreas Heuer J. Chem. Phys. 154, 194105 (2021) Read the article → Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods  Yuan Xu, Ran Friedman, Wei Wu, and Peifeng Su J. Chem. Phys. 154, 194106 (2021) Read the article → Quantum computing for atomic and molecular resonances  Teng Bian, and Sabre Kais J. Chem. Phys. 154, 194107 (2021) Read the article → Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation  Thomas Weike, and Uwe Manthe J. Chem. Phys. 154, 194108 (2021) Read the article → Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition    James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, and Martin Head-Gordon J. Chem. Phys. 154, 194109 (2021) Read the article → Photochemistry of NH2NO2 and implications for chemistry in the atmosphere  Vincent J. Esposito, Tarek Trabelsi, and Joseph S. Francisco J. Chem. Phys. 154, 194301 (2021) Read the article → Second order corrections to the sputter yield of a curved surface    R. Mark Bradley, and Gerhard Hobler Journal of Applied Physics 129, 194301 (2021) Read the article → How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example  Jean Demaison, Natalja Vogt, Yan Jin, Rizalina Tama Saragi, Marcos Juanes, and Alberto Lesarri J. Chem. Phys. 154, 194302 (2021) Read the article → Temperature dependent size effects on crystal growth of nanorods revealed by molecular dynamics simulations  Risheng Wang, Feifei Wang, Gongji Yang, Mingxu Wang, Lingti Kong, and Jinfu Li Journal of Applied Physics 129, 194302 (2021) Read the article → Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW      Johanna-Barbara Linse, and Jochen S. Hub J. Chem. Phys. 154, 194501 (2021) Read the article → Role of water model on ion dissociation at ambient conditions      Alec Wills, and Marivi Fernández-Serra J. Chem. Phys. 154, 194502 (2021) Read the article → Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface  Qianjin Yang, Huashan Liu, and Hailong Peng J. Chem. Phys. 154, 194503 (2021) Read the article → Effect of ionic liquids in carbon nanotube bundles on CO2, H2S, and N2 separation from CH4: A computational study  Behnoush Barzegar, and Farzaneh Feyzi J. Chem. Phys. 154, 194504 (2021) Read the article → The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water  Christopher Arntsen, Chen Chen, Paul B. Calio, Chenghan Li, and Gregory A. Voth J. Chem. Phys. 154, 194506 (2021) Read the article → Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: A DFT study  Marietjie J. Ungerer, Cornelia G. C. E. van Sittert, and Nora H. de Leeuw J. Chem. Phys. 154, 194701 (2021) Read the article → Chemical kinetic mechanisms and scaling of two-dimensional polymers via irreversible solution-phase reactions  Ge Zhang, Yuwen Zeng, Pavlo Gordiichuk, and Michael S. Strano J. Chem. Phys. 154, 194901 (2021) Read the article → Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces  J. Chen, and S. J. Fensin Journal of Applied Physics 129, 195101 (2021) Read the article → Normal mode analysis of membrane protein dynamics using the vibrational subsystem analysis  Yan Zhang, She Zhang, Jianhua Xing, and Ivet Bahar J. Chem. Phys. 154, 195102 (2021) Read the article → Influence of solution ionic strength on the stabilities of M20 loop conformations in apo E. coli dihydrofolate reductase  C. Satheesan Babu, and Carmay Lim J. Chem. Phys. 154, 195103 (2021) Read the article → The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation    Yuming Qi, Tengwu He, and Miaolin Feng Journal of Applied Physics 129, 195104 (2021) Read the article → Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics  Jing Hu, Zakary Wilde, Pedro Peralta, Christopher Muhich, and Jay Oswald Journal of Applied Physics 129, 195106 (2021) Read the article → Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy  C. Kalha, S. Bichelmaier, N. K. Fernando, J. V. Berens, P. K. Thakur, T.-L. Lee, J. J. Gutiérrez Moreno, S. Mohr, L. E. Ratcliff, M. Reisinger, J. Zechner, M. Nelhiebel, and A. Regoutz Journal of Applied Physics 129, 195302 (2021) Read the article → Native oxide reconstructions on AlN and GaN (0001) surfaces    Kelsey J. Mirrielees, J. Houston Dycus, Jonathon N. Baker, Pramod Reddy, Ramón Collazo, Zlatko Sitar, James M. LeBeau, and Douglas L. Irving Journal of Applied Physics 129, 195304 (2021) Read the article → Advanced method for electrical characterization of carrier-selective passivating contacts using transfer-length-method measurements under variable illumination    L.-L. Senaud, P. Procel, G. Christmann, A. Descoeudres, J. Geissbühler, C. Allebé, N. Badel, P. Wyss, M. Boccard, O. Isabella, M. Zeman, S. Nicolay, M. Despeisse, C. Ballif, and B. Paviet-Salomon Journal of Applied Physics 129, 195707 (2021) Read the article → Phosphor-free InGaN nanopillar white LEDs by random clustering of mono-sized nanospheres  Wai Yuen Fu, and Hoi Wai Choi Appl. Phys. Lett. 118, 201106 (2021) Read the article → Reducing high carrier concentration in rocksalt-AlxSc1-xN with Mg acceptor doping    Krithika Upadhya, Dheemahi Rao, Bidesh Biswas, Rajendra Kumar, Vijay Bhatia, Ashalatha Indiradevi Kamalasanan Pillai, Magnus Garbrecht, and Bivas Saha Appl. Phys. Lett. 118, 202107 (2021) Read the article → Strong interlayer charge transfer due to exciton condensation in an electrically isolated GaAs quantum well bilayer  Joonho Jang, Heun Mo Yoo, L. N. Pfeiffer, K. W. West, K. W. Baldwin, and Raymond C. Ashoori Appl. Phys. Lett. 118, 202110 (2021) Read the article → Effect of dipolar interaction on exceptional points in synthetic layered magnets  T. Jeffrey, W. Zhang, and J. Sklenar Appl. Phys. Lett. 118, 202401 (2021) Read the article → Doping-related broadening of the density of states governs integer-charge transfer in P3HT    Hannes Hase, Michael Berteau-Rainville, Somaiyeh Charoughchi, Emanuele Orgiu, and Ingo Salzmann Appl. Phys. Lett. 118, 203301 (2021) Read the article → Revisiting doping mechanisms of n-type organic materials with N-DMBI for thermoelectric applications: Photo-activation, thermal activation, and air stability  Olivier Bardagot, Cyril Aumaître, Anthony Monmagnon, Jacques Pécaut, Pierre-Alain Bayle, and Renaud Demadrille Appl. Phys. Lett. 118, 203904 (2021) Read the article → Impact of formation process on the radiation properties of single-photon sources generated on SiC crystal surfaces    Yasuto Hijikata, Shota Komori, Shunsuke Otojima, Yu-Ichiro Matsushita, and Takeshi Ohshima Appl. Phys. Lett. 118, 204005 (2021) Read the article → Three heavy water models are developed for different scenarios  Researchers present three heavy water models modified from established light water models for simulating experiments that use deuterated water. Yuen Yiu Scilight 2021, 211102 (2021) Read the article → Understanding Ionic Solutions More Clearly  A systematic review of ionic solution simulations reconciles differences in published theories. Alane Lim Scilight 2021, 211103 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. 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